UCSF

ZINC00025854

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2005 15 Yes

Popular Name: CN1C[C@@H]2C[C@H]1CN2c3ccc(nn3)Cl CN1C[C@@H]2C[C@H]1CN2c3ccc(nn3)Cl

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 -1.7 -38.83 1 4 1 33 225.703 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 1480 0.54 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 139 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 139 0.64 Binding ≤ 1μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 1480 0.54 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 139 0.64 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )